[(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate

C23H32O4 — CID 57206898

IUPAC[(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate
SMILESCC(=O)OC1CC2=CC[C@H]3[C@@H]4CC[C@@]5(C(C)=O)OC(C1)[C@]2(C)[C@H]3CC[C@@]45C
InChIInChI=1S/C23H32O4/c1-13(24)23-10-8-18-17-6-5-15-11-16(26-14(2)25)12-20(27-23)22(15,4)19(17)7-9-21(18,23)3/h5,16-20H,6-12H2,1-4H3/t16?,17-,18-,19-,20?,21-,22-,23-/m0/s1
InChIKeyCEUIXMYXEYYTFH-WVSPMJEXSA-N
MW372.51 g/mol
LogP4.22
Rot. Bonds2

About [(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate

[(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate (PubChem CID 57206898) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate.

Molecular Properties

Compound Name[(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate
PubChem CID57206898
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate
SMILESCC(=O)OC1CC2=CC[C@H]3[C@@H]4CC[C@@]5(C(C)=O)OC(C1)[C@]2(C)[C@H]3CC[C@@]45C
InChIInChI=1S/C23H32O4/c1-13(24)23-10-8-18-17-6-5-15-11-16(26-14(2)25)12-20(27-23)22(15,4)19(17)7-9-21(18,23)3/h5,16-20H,6-12H2,1-4H3/t16?,17-,18-,19-,20?,21-,22-,23-/m0/s1
InChIKeyCEUIXMYXEYYTFH-WVSPMJEXSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate with MolForge

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Related Compounds

1-[(3R,6S,7S,10S,11R,18R)-16-hydroxy-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-3-yl]ethanone
CID 57074129
[(8S,9R,10R,13S,14S)-1,3-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57242124
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(8S,9R,10R,13S,14S)-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91068954
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(1S,3R,8R,9R,10R,13S,14R,17R)-17-acetyl-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124912059
[(3R,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915141
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 18531004
[(1S,3R,8S,9S,10R,13S,14S,17Z)-1-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12851145
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923

Frequently Asked Questions

What is the IUPAC name of [(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate?
The IUPAC name of [(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate (CID 57206898) is [(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate.
What is the SMILES notation for [(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate?
The canonical SMILES for [(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate is CC(=O)OC1CC2=CC[C@H]3[C@@H]4CC[C@@]5(C(C)=O)OC(C1)[C@]2(C)[C@H]3CC[C@@]45C.
What is the InChIKey of [(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate?
The InChIKey is CEUIXMYXEYYTFH-WVSPMJEXSA-N. The full InChI is InChI=1S/C23H32O4/c1-13(24)23-10-8-18-17-6-5-15-11-16(26-14(2)25)12-20(27-23)22(15,4)19(17)7-9-21(18,23)3/h5,16-20H,6-12H2,1-4H3/t16?,17-,18-,19-,20?,21-,22-,23-/m0/s1.
What are the key properties of [(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate?
[(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate has a molecular weight of 372.51 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S,7S,10S,11R,18R)-3-acetyl-7,18-dimethyl-2-oxapentacyclo[8.7.1.03,7.06,11.014,18]octadec-13-en-16-yl] acetate is sourced from PubChem (CID 57206898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).